4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile

C22H24F3N3O3S — CID 57418330

IUPAC4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C(C)(C)O)c1
InChIInChI=1S/C22H24F3N3O3S/c1-15-14-27(20-8-7-16(13-26)11-19(20)22(23,24)25)9-10-28(15)32(30,31)18-6-4-5-17(12-18)21(2,3)29/h4-8,11-12,15,29H,9-10,14H2,1-3H3/t15-/m1/s1
InChIKeyFYFWBLQHJCFAAX-OAHLLOKOSA-N
MW467.51 g/mol
LogP3.70
Rot. Bonds4

About 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 57418330) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID57418330
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C(C)(C)O)c1
InChIInChI=1S/C22H24F3N3O3S/c1-15-14-27(20-8-7-16(13-26)11-19(20)22(23,24)25)9-10-28(15)32(30,31)18-6-4-5-17(12-18)21(2,3)29/h4-8,11-12,15,29H,9-10,14H2,1-3H3/t15-/m1/s1
InChIKeyFYFWBLQHJCFAAX-OAHLLOKOSA-N
XLogP3.70
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 57418330) is 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile is C[C@@H]1CN(c2ccc(C#N)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(C(C)(C)O)c1.
What is the InChIKey of 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is FYFWBLQHJCFAAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-15-14-27(20-8-7-16(13-26)11-19(20)22(23,24)25)9-10-28(15)32(30,31)18-6-4-5-17(12-18)21(2,3)29/h4-8,11-12,15,29H,9-10,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 467.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[3-(2-hydroxypropan-2-yl)phenyl]sulfonyl-3-methylpiperazin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 57418330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).